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High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase
- van der Kamp, Marc W., Perruccio, Francesca, Mulholland, Adrian J.
- Chemical communications 2008 no.16 pp. 1874-1876
- arginine, catalytic activity, chemical compounds, citrate (si)-synthase, condensation reactions, models, quantum mechanics
- High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.